logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06115668

 MMsINC code: MMs03544721
Type: Neutral
Formula: C16H12F3N3OS2
SMILES:   s1c2ncnc(SC(C(=O)Nc3cc(ccc3)C(F)(F)F)C)c2cc1
InChI:   InChI=1/C16H12F3N3OS2/c1-9(25-15-12-5-6-24-14(12)20-8-21-15)13(23)22-11-4-2-3-10(7-11)16(17,18)19/h2-9H,1H3,(H,22,23)/t9-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=87.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.418 g/mol  logS: -7.26552  SlogP: 5.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203616  Sterimol/B1: 2.44874  Sterimol/B2: 3.30552  Sterimol/B3: 3.73857
  Sterimol/B4: 6.14819  Sterimol/L: 18.7042 
 
 Surface and Volume Properties
  Accessible surface: 575.944  Positive charged surface: 242.601  Negative charged surface: 327.484  Volume: 308.375
  Hydrophobic surface: 333.049  Hydrophilic surface: 242.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.